8-(butan-2-yl)-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 525171
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: CCC(N1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1)C
• InChI: InChI=1S/C25H32N4O2/c1-3-20(2)27-16-12-25(13-17-27)23(30)28(19-22-10-7-14-26-18-22)24(31)29(25)15-11-21-8-5-4-6-9-21/h4-10,14,18,20H,3,11-13,15-17,19H2,1-2H3
• InChIKey: MHUPHIYDTQVUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-1-(2-phenylethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37364528
• LogD (pH = 7.4): 1.0258222
• Log P: 3.0679252
• 摩尔折射率: 121.8451 cm^3
• 极化性: 47.289402 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.44
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6